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BaBi

Alexandria ALEX

Alex-ID: agm004467378 · Space group: P6_3/m (#176)

Basic Information

Formula
BaBi
Alex-ID
agm004467378
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
809.25
ų
Cell a
13.5731
Å
Cell b
13.5731
Å
Cell c
5.0722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBi
Ba
6.00 · 50.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5529
eV/atom
Formation energy
-0.3232
eV/atom
Corrected total energy
-38.7004
eV
Raw total energy
-38.7004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8451
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB_2155_spg176

Decomposition

BaBi

Computed at

2022-05-29 12:08:37.246987

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004467378).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004467378
data_agm004467378
_cell_length_a     13.57310
_cell_length_b     13.57310
_cell_length_c     5.07217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       809.24967
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.74602 0.12590 0.25000 1.00000
  Ba2 Ba 0.62012 0.74602 0.75000 1.00000
  Ba3 Ba 0.87410 0.62012 0.25000 1.00000
  Ba4 Ba 0.25398 0.87410 0.75000 1.00000
  Ba5 Ba 0.37988 0.25398 0.25000 1.00000
  Ba6 Ba 0.12590 0.37988 0.75000 1.00000
  Bi1 Bi 0.95694 0.41541 0.25000 1.00000
  Bi2 Bi 0.54153 0.95694 0.75000 1.00000
  Bi3 Bi 0.58459 0.54153 0.25000 1.00000
  Bi4 Bi 0.04306 0.58459 0.75000 1.00000
  Bi5 Bi 0.45847 0.04306 0.25000 1.00000
  Bi6 Bi 0.41541 0.45847 0.75000 1.00000
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